GENERAL INFO

Title: 000154073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -657.190948968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8832 0.2719 1.1885 4.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0802 -86.3837 -88.9516 1.5387 4.6328 1.2868

JOB |

Energies

Energy Value Units
SCF Done: -657.190870181 Eh
Zero-point correction 0.314000 Eh
Thermal correction to Energy 0.331443 Eh
Thermal correction to Enthalpy 0.332387 Eh
Thermal correction to Gibbs Free Energy 0.266652 Eh
Sum of electronic and zero-point Energies -656.876870 Eh
Sum of electronic and thermal Energies -656.859427 Eh
Sum of electronic and thermal Enthalpies -656.858483 Eh
Sum of electronic and thermal Free Energies -656.924219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8598 -0.5718 1.1573 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2789 -85.9929 -89.6396 2.7770 -4.6496 -0.4655

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